Materials Data on Nd2CoNiO6 by Materials Project

Abstract

Nd2CoNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.72 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Co–O bond distances ranging from 1.92–2.02 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Ni–O bond distances ranging from 2.00–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Co4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Co4+, and one Ni2+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, one Co4+, and one Ni2+ atom to form distorted corner-sharing ONd2CoNi tetrahedra.